In Wisconsin, University of Wisconsin at Madison researchers are focusing on a class of reactions that break down biomass by dissolving it in a mixture of water, a cosolvent and an acid catalyst. By modeling how tens of thousands of atoms move and interact with each other, they showed that the cosolvent speeds up the breakdown by concentrating water molecules in the physical space around the biomass molecules where the catalyst is active.

With these models, published online on Feb. 8, 2018, in the journal Energy & Environmental Science, researchers can directly estimate reaction rates of newly designed biomass conversion processes from the solvent composition, without having to perform a series of expensive and time-consuming experiments.

The study is innovative for two reasons. It applied molecular dynamics simulations, which are often used for studying how proteins fold into 3D structures, to biomass-derived molecules, an entirely different class of chemicals. It also combined three particular quantities derived from these simulations in a statistical model that predicted, with high accuracy, the experimentally observed reaction rates.